ACCESSION: MSBNK-Athens_Univ-AU212908
RECORD_TITLE: Cilastatin; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2129

CH$NAME: Cilastatin
CH$NAME: (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₆N₂O₅S
CH$EXACT_MASS: 358.1562429
CH$SMILES: CC1(C[C@@H]1/C(=N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)O)/O)C
CH$IUPAC: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
CH$LINK: CAS 82009-34-5
CH$LINK: CHEBI 3697
CH$LINK: PUBCHEM CID:6435415
CH$LINK: INCHIKEY DHSUYTOATWAVLW-WFVMDLQDSA-N
CH$LINK: CHEMSPIDER 4940183
CH$LINK: COMPTOX DTXSID8048238

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.398 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 359.1649
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1635
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-1000-0291000000-0b81f338edebc27dded5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0697 C6H12NS+ 2 130.0685 9.37
  156.0856 C4H14NO5+ 3 156.0866 -6.41
  174.0594 C7H12NO2S+ 3 174.0583 6
  200.0733 C9H14NO2S+ 3 200.074 -3.59
  202.0908 C9H16NO2S+ 4 202.0896 6.04
  219.118 C9H19N2O2S+ 5 219.1162 8.48
  238.1439 C13H20NO3+ 5 238.1438 0.55
  245.0965 C10H17N2O3S+ 3 245.0954 4.19
  263.1082 C15H19O2S+ 3 263.11 -6.97
  342.1435 C16H24NO5S+ 1 342.137 19.11
  359.1685 C16H27N2O5S+ 1 359.1635 13.88
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  130.0697 712 357
  156.0856 492 247
  174.0594 436 219
  200.0733 472 237
  202.0908 1636 822
  219.118 1988 999
  238.1439 344 172
  245.0965 424 213
  263.1082 836 420
  342.1435 328 164
  359.1685 740 371
//